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Molecule
L-Proline, 4-Cyclohexyl-, Hydrochloride (1:1), (4S)-
CAS: 90657-55-9 · C11H20ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90657-55-9
- Molecular Formula
- C11H20ClNO2
- Molecular Mass
- 233.74 g/mol
Identifiers
CAS Registry Number
90657-55-9
SMILES
Cl.O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1
InChI Key
BHGFUQJUTOVQOS-UXQCFNEQSA-N
InChI
InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1
Names and Synonyms
- L-Proline, 4-Cyclohexyl-, Hydrochloride (1:1), (4S)- Synonym
- L-Proline, 4-cyclohexyl-, hydrochloride (1:1), (4S)- Synonym
- L-Proline, 4-cyclohexyl-, hydrochloride, trans- Synonym
- L-Proline, 4-cyclohexyl-, hydrochloride, (4S)- Synonym
- trans-4-Cyclohexyl-L-proline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.74 g/mol | CAS Common Chemistry |
| 233.73899999999992 g/mol | RDKit | |
| 233.739 g/mol | RDKit | |
| 233.736 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1NCC(C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHGFUQJUTOVQOS-UXQCFNEQSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | L-Proline, 4-cyclohexyl-, hydrochloride (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.0512 | RDKit |
| Molar Refractivity | 61.35650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 233.11825656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 233.74 g/mol. Edit any field — others recompute live.
